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2-[4-(2-{5-tert-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothia­zol-2-yl­idene)ethyl­idene]cyclo­hex-1-en­yl}ethen­yl)-3-cyano-5,5-dimethyl­furan-2-yl­idene]malono­nitrile

In the title mol­ecule, C(36)H(39)ClN(4)OS, the non-aromatic part of the cyclo­hex-1-enyl ring and the attached tert-butyl group are disordered over two conformations with occupancy ratios of 0.52 (3):0.48 (3) and 0.53 (3):0.47 (3), respectively. The polyene chain single- and double-bond dimensions...

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Detalles Bibliográficos
Autores principales: Gainsford, Graeme J., Ashraf, Mohamed, Kay, Andrew J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3588378/
https://www.ncbi.nlm.nih.gov/pubmed/23476383
http://dx.doi.org/10.1107/S1600536812050842
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author Gainsford, Graeme J.
Ashraf, Mohamed
Kay, Andrew J.
author_facet Gainsford, Graeme J.
Ashraf, Mohamed
Kay, Andrew J.
author_sort Gainsford, Graeme J.
collection PubMed
description In the title mol­ecule, C(36)H(39)ClN(4)OS, the non-aromatic part of the cyclo­hex-1-enyl ring and the attached tert-butyl group are disordered over two conformations with occupancy ratios of 0.52 (3):0.48 (3) and 0.53 (3):0.47 (3), respectively. The polyene chain single- and double-bond dimensions contrast with a closely related compound [Bouit et al. (2007 ▶). Chem. Mater. 19, 5325–5335] with an approximate 19° twist between donor and acceptor ends of the mol­ecule, related to the additional intra­molecular C—H⋯S inter­action. In the title compound, the mol­ecules pack into dimeric units about centres of symmetry utilizing weak C—H⋯N(cyano) and C—H⋯O attractive inter­actions, building both chain and ring motifs about the centres [R (2) (2)(8) and R (2) (2)(9)]. Adjacent dimeric sets then form a herringbone configuration.
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spelling pubmed-35883782013-03-08 2-[4-(2-{5-tert-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothia­zol-2-yl­idene)ethyl­idene]cyclo­hex-1-en­yl}ethen­yl)-3-cyano-5,5-dimethyl­furan-2-yl­idene]malono­nitrile Gainsford, Graeme J. Ashraf, Mohamed Kay, Andrew J. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title mol­ecule, C(36)H(39)ClN(4)OS, the non-aromatic part of the cyclo­hex-1-enyl ring and the attached tert-butyl group are disordered over two conformations with occupancy ratios of 0.52 (3):0.48 (3) and 0.53 (3):0.47 (3), respectively. The polyene chain single- and double-bond dimensions contrast with a closely related compound [Bouit et al. (2007 ▶). Chem. Mater. 19, 5325–5335] with an approximate 19° twist between donor and acceptor ends of the mol­ecule, related to the additional intra­molecular C—H⋯S inter­action. In the title compound, the mol­ecules pack into dimeric units about centres of symmetry utilizing weak C—H⋯N(cyano) and C—H⋯O attractive inter­actions, building both chain and ring motifs about the centres [R (2) (2)(8) and R (2) (2)(9)]. Adjacent dimeric sets then form a herringbone configuration. International Union of Crystallography 2012-12-22 /pmc/articles/PMC3588378/ /pubmed/23476383 http://dx.doi.org/10.1107/S1600536812050842 Text en © Gainsford et al. 2013 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Gainsford, Graeme J.
Ashraf, Mohamed
Kay, Andrew J.
2-[4-(2-{5-tert-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothia­zol-2-yl­idene)ethyl­idene]cyclo­hex-1-en­yl}ethen­yl)-3-cyano-5,5-dimethyl­furan-2-yl­idene]malono­nitrile
title 2-[4-(2-{5-tert-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothia­zol-2-yl­idene)ethyl­idene]cyclo­hex-1-en­yl}ethen­yl)-3-cyano-5,5-dimethyl­furan-2-yl­idene]malono­nitrile
title_full 2-[4-(2-{5-tert-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothia­zol-2-yl­idene)ethyl­idene]cyclo­hex-1-en­yl}ethen­yl)-3-cyano-5,5-dimethyl­furan-2-yl­idene]malono­nitrile
title_fullStr 2-[4-(2-{5-tert-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothia­zol-2-yl­idene)ethyl­idene]cyclo­hex-1-en­yl}ethen­yl)-3-cyano-5,5-dimethyl­furan-2-yl­idene]malono­nitrile
title_full_unstemmed 2-[4-(2-{5-tert-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothia­zol-2-yl­idene)ethyl­idene]cyclo­hex-1-en­yl}ethen­yl)-3-cyano-5,5-dimethyl­furan-2-yl­idene]malono­nitrile
title_short 2-[4-(2-{5-tert-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothia­zol-2-yl­idene)ethyl­idene]cyclo­hex-1-en­yl}ethen­yl)-3-cyano-5,5-dimethyl­furan-2-yl­idene]malono­nitrile
title_sort 2-[4-(2-{5-tert-butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothia­zol-2-yl­idene)ethyl­idene]cyclo­hex-1-en­yl}ethen­yl)-3-cyano-5,5-dimethyl­furan-2-yl­idene]malono­nitrile
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3588378/
https://www.ncbi.nlm.nih.gov/pubmed/23476383
http://dx.doi.org/10.1107/S1600536812050842
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